AMBER Archive (2002)

Subject: Re: Overwrite files

From: Long Hai (longhai_at_chem.northwestern.edu)
Date: Thu Dec 05 2002 - 15:33:53 CST

Same thing happens to the MD runs as well. But you still can know how many
steps you have run by looking at the mdinfo file.

On Thu, 5 Dec 2002, Joffre Heredia wrote:

>
> Dear Amber users,
>
> We've noticed that the use of -O option in sander doesn't overwrite mdout
> file properly. The old mdout file is not deleted at the beggining of the
> new calculation. The information is written on the file while being
> produced but leaving the old information untouched.
> For instance, if the old mdout file contains 400 steps of minimization,
> the first 100 steps of the new calculation will overwrite the file up to
> 100 steps but leaving the rest of the file (200 to 400) of the old mdout
> file and so on...
>
> Has anybody noticed this before?
>
> -------------------------------------------------------------
> Joffre Heredia Rodrigo Tel: (34)-93-5813812
> Laboratory of Computational Medicine Fax: (34)-93-5812344
> Biostatistic Dept.
> UAB School of Medicine. Bellaterra Joffre.Heredia_at_uab.es
> 08193-Barcelona (SPAIN)
> -------------------------------------------------------------
>
>